CID 39947

51234-41-4

Structural Information

Molecular Formula
C18H16ClNO3
SMILES
CCOC(=O)C(C)C1=CC2=C(C=C1)OC(=N2)C3=CC=C(C=C3)Cl
InChI
InChI=1S/C18H16ClNO3/c1-3-22-18(21)11(2)13-6-9-16-15(10-13)20-17(23-16)12-4-7-14(19)8-5-12/h4-11H,3H2,1-2H3
InChIKey
MUAYIAAIKPJCDG-UHFFFAOYSA-N
Compound name
ethyl 2-[2-(4-chlorophenyl)-1,3-benzoxazol-5-yl]propanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

329.08188 Da
Monoisotopic Mass

4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 330.08916 175.4
[M+Na]+ 352.07110 185.7
[M-H]- 328.07460 183.1
[M+NH4]+ 347.11570 190.6
[M+K]+ 368.04504 181.5
[M+H-H2O]+ 312.07914 167.9
[M+HCOO]- 374.08008 192.3
[M+CH3COO]- 388.09573 207.4
[M+Na-2H]- 350.05655 178.2
[M]+ 329.08133 183.6
[M]- 329.08243 183.6
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe